(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C20H17FN2O4 — CID 97233878

About (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 97233878) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 97233878
• Molecular Formula: C20H17FN2O4
• Molecular Weight: 368.36 g/mol
• Exact Mass: 368.12
• IUPAC Name: (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2cc(F)ccc2O1
• InChI: InChI=1S/C20H17FN2O4/c21-13-5-6-17-11(7-13)9-18(27-17)19(24)23-16(20(25)26)8-12-10-22-15-4-2-1-3-14(12)15/h1-7,10,16,18,22H,8-9H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1
• InChIKey: AKFVSYOOFDDOOG-WMZOPIPTSA-N
• XLogP: 2.42
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.36
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 97233878) is (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2cc(F)ccc2O1.

What is the InChIKey of (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is AKFVSYOOFDDOOG-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-13-5-6-17-11(7-13)9-18(27-17)19(24)23-16(20(25)26)8-12-10-22-15-4-2-1-3-14(12)15/h1-7,10,16,18,22H,8-9H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 368.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 97233878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).